2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H28IN5OS — CID 111964972

About 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111964972) has the molecular formula C19H28IN5OS and a molecular weight of 501.44 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111964972
• Molecular Formula: C19H28IN5OS
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.11
• IUPAC Name: 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1cccs1)NCc1ccnc(N2CCOC(C)C2)c1.I
• InChI: InChI=1S/C19H27N5OS.HI/c1-15-14-24(9-10-25-15)18-12-16(5-7-21-18)13-23-19(20-2)22-8-6-17-4-3-11-26-17;/h3-5,7,11-12,15H,6,8-10,13-14H2,1-2H3,(H2,20,22,23);1H
• InChIKey: VJBUMCPJEPDPTM-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111964972) is 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCc1ccnc(N2CCOC(C)C2)c1.I.

What is the InChIKey of 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is VJBUMCPJEPDPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS.HI/c1-15-14-24(9-10-25-15)18-12-16(5-7-21-18)13-23-19(20-2)22-8-6-17-4-3-11-26-17;/h3-5,7,11-12,15H,6,8-10,13-14H2,1-2H3,(H2,20,22,23);1H.

What are the key properties of 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 501.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[2-(2-methylmorpholin-4-yl)-4-pyridinyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111964972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).